USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 145:sc= 0.0697 (180deg=-0.188) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0227 X(o=-0.023,f=-0.11) USER MOD Single : A 12 MET CE :methyl 177:sc= 0 (180deg=-0.022) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA ASP A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C ASP A 1 1.671 -1.220 -2.077 1.00 0.00 C ATOM 4 O ASP A 1 1.241 -2.234 -1.530 1.00 0.00 O ATOM 5 CB ASP A 1 3.578 -0.082 -0.984 1.00 0.00 C ATOM 6 CG ASP A 1 3.996 -1.103 0.076 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.927 -0.835 1.284 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.413 -2.232 -0.390 1.00 0.00 O ATOM 0 H1 ASP A 1 1.922 0.377 0.764 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.478 0.595 -0.104 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.039 -0.972 0.233 1.00 0.00 H new ATOM 0 HA ASP A 1 1.848 0.927 -1.773 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.081 -0.326 -1.920 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.933 0.902 -0.678 1.00 0.00 H new ATOM 14 N VAL A 2 1.826 -1.081 -3.386 1.00 0.00 N ATOM 15 CA VAL A 2 1.483 -2.159 -4.298 1.00 0.00 C ATOM 16 C VAL A 2 2.759 -2.897 -4.711 1.00 0.00 C ATOM 17 O VAL A 2 3.573 -2.363 -5.463 1.00 0.00 O ATOM 18 CB VAL A 2 0.700 -1.606 -5.490 1.00 0.00 C ATOM 19 CG1 VAL A 2 -0.739 -1.273 -5.094 1.00 0.00 C ATOM 20 CG2 VAL A 2 1.401 -0.384 -6.087 1.00 0.00 C ATOM 0 H VAL A 2 2.184 -0.239 -3.836 1.00 0.00 H new ATOM 0 HA VAL A 2 0.833 -2.883 -3.807 1.00 0.00 H new ATOM 0 HB VAL A 2 0.666 -2.380 -6.256 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.273 -0.882 -5.960 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.236 -2.175 -4.738 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -0.734 -0.524 -4.302 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.824 -0.010 -6.933 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.481 0.396 -5.330 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.398 -0.666 -6.425 1.00 0.00 H new ATOM 30 N PRO A 3 2.896 -4.144 -4.187 1.00 0.00 N ATOM 31 CA PRO A 3 4.058 -4.961 -4.494 1.00 0.00 C ATOM 32 C PRO A 3 3.970 -5.528 -5.912 1.00 0.00 C ATOM 33 O PRO A 3 2.958 -5.361 -6.590 1.00 0.00 O ATOM 34 CB PRO A 3 4.074 -6.039 -3.422 1.00 0.00 C ATOM 35 CG PRO A 3 2.672 -6.066 -2.837 1.00 0.00 C ATOM 36 CD PRO A 3 1.952 -4.808 -3.293 1.00 0.00 C ATOM 0 HA PRO A 3 4.988 -4.393 -4.482 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.339 -7.008 -3.846 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.814 -5.815 -2.653 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.136 -6.955 -3.171 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.713 -6.109 -1.749 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.022 -5.049 -3.807 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.693 -4.171 -2.447 1.00 0.00 H new ATOM 44 N LYS A 4 5.045 -6.188 -6.318 1.00 0.00 N ATOM 45 CA LYS A 4 5.103 -6.780 -7.644 1.00 0.00 C ATOM 46 C LYS A 4 4.345 -8.109 -7.638 1.00 0.00 C ATOM 47 O LYS A 4 3.920 -8.589 -8.687 1.00 0.00 O ATOM 48 CB LYS A 4 6.555 -6.902 -8.113 1.00 0.00 C ATOM 49 CG LYS A 4 7.324 -7.913 -7.260 1.00 0.00 C ATOM 50 CD LYS A 4 8.293 -7.205 -6.311 1.00 0.00 C ATOM 51 CE LYS A 4 9.730 -7.674 -6.545 1.00 0.00 C ATOM 52 NZ LYS A 4 10.433 -6.753 -7.465 1.00 0.00 N ATOM 0 H LYS A 4 5.882 -6.326 -5.752 1.00 0.00 H new ATOM 0 HA LYS A 4 4.610 -6.135 -8.371 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.579 -7.210 -9.158 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.042 -5.928 -8.057 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.622 -8.517 -6.685 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.876 -8.595 -7.907 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.230 -6.127 -6.459 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.006 -7.403 -5.278 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.262 -7.724 -5.595 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.727 -8.681 -6.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.407 -7.086 -7.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.934 -6.726 -8.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.453 -5.798 -7.053 1.00 0.00 H new ATOM 65 N SER A 5 4.200 -8.665 -6.444 1.00 0.00 N ATOM 66 CA SER A 5 3.500 -9.929 -6.288 1.00 0.00 C ATOM 67 C SER A 5 2.000 -9.728 -6.512 1.00 0.00 C ATOM 68 O SER A 5 1.266 -10.692 -6.725 1.00 0.00 O ATOM 69 CB SER A 5 3.754 -10.531 -4.905 1.00 0.00 C ATOM 70 OG SER A 5 4.607 -11.671 -4.967 1.00 0.00 O ATOM 0 H SER A 5 4.555 -8.264 -5.576 1.00 0.00 H new ATOM 0 HA SER A 5 3.882 -10.626 -7.034 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.203 -9.777 -4.258 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.803 -10.814 -4.453 1.00 0.00 H new ATOM 0 HG SER A 5 4.746 -12.025 -4.064 1.00 0.00 H new ATOM 76 N ASP A 6 1.589 -8.469 -6.458 1.00 0.00 N ATOM 77 CA ASP A 6 0.190 -8.130 -6.651 1.00 0.00 C ATOM 78 C ASP A 6 -0.126 -8.120 -8.148 1.00 0.00 C ATOM 79 O ASP A 6 -1.216 -8.516 -8.559 1.00 0.00 O ATOM 80 CB ASP A 6 -0.122 -6.740 -6.093 1.00 0.00 C ATOM 81 CG ASP A 6 -1.582 -6.302 -6.226 1.00 0.00 C ATOM 82 OD1 ASP A 6 -2.509 -7.094 -5.999 1.00 0.00 O ATOM 83 OD2 ASP A 6 -1.753 -5.075 -6.583 1.00 0.00 O ATOM 0 H ASP A 6 2.201 -7.672 -6.283 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.412 -8.872 -6.127 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.153 -6.718 -5.039 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.508 -6.011 -6.602 1.00 0.00 H new ATOM 89 N GLN A 7 0.847 -7.664 -8.923 1.00 0.00 N ATOM 90 CA GLN A 7 0.686 -7.598 -10.366 1.00 0.00 C ATOM 91 C GLN A 7 0.795 -8.997 -10.977 1.00 0.00 C ATOM 92 O GLN A 7 0.337 -9.227 -12.095 1.00 0.00 O ATOM 93 CB GLN A 7 1.710 -6.647 -10.988 1.00 0.00 C ATOM 94 CG GLN A 7 1.081 -5.284 -11.287 1.00 0.00 C ATOM 95 CD GLN A 7 0.466 -5.260 -12.688 1.00 0.00 C ATOM 96 OE1 GLN A 7 1.127 -5.485 -13.689 1.00 0.00 O ATOM 97 NE2 GLN A 7 -0.833 -4.975 -12.704 1.00 0.00 N ATOM 0 H GLN A 7 1.750 -7.337 -8.579 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.307 -7.204 -10.584 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.554 -6.521 -10.310 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.102 -7.080 -11.908 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.314 -5.063 -10.545 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.838 -4.504 -11.205 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.327 -4.797 -11.829 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.335 -4.935 -13.591 1.00 0.00 H new ATOM 106 N PHE A 8 1.404 -9.894 -10.216 1.00 0.00 N ATOM 107 CA PHE A 8 1.579 -11.264 -10.668 1.00 0.00 C ATOM 108 C PHE A 8 0.306 -12.082 -10.445 1.00 0.00 C ATOM 109 O PHE A 8 -0.083 -12.878 -11.299 1.00 0.00 O ATOM 110 CB PHE A 8 2.712 -11.868 -9.837 1.00 0.00 C ATOM 111 CG PHE A 8 4.065 -11.890 -10.551 1.00 0.00 C ATOM 112 CD1 PHE A 8 4.207 -12.575 -11.718 1.00 0.00 C ATOM 113 CD2 PHE A 8 5.126 -11.225 -10.020 1.00 0.00 C ATOM 114 CE1 PHE A 8 5.462 -12.596 -12.381 1.00 0.00 C ATOM 115 CE2 PHE A 8 6.381 -11.246 -10.683 1.00 0.00 C ATOM 116 CZ PHE A 8 6.523 -11.931 -11.850 1.00 0.00 C ATOM 0 H PHE A 8 1.783 -9.699 -9.289 1.00 0.00 H new ATOM 0 HA PHE A 8 1.805 -11.278 -11.734 1.00 0.00 H new ATOM 0 HB2 PHE A 8 2.811 -11.302 -8.911 1.00 0.00 H new ATOM 0 HB3 PHE A 8 2.442 -12.887 -9.560 1.00 0.00 H new ATOM 0 HD1 PHE A 8 3.365 -13.103 -12.140 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.014 -10.681 -9.094 1.00 0.00 H new ATOM 0 HE1 PHE A 8 5.574 -13.140 -13.307 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.223 -10.718 -10.261 1.00 0.00 H new ATOM 0 HZ PHE A 8 7.478 -11.947 -12.354 1.00 0.00 H new ATOM 126 N VAL A 9 -0.308 -11.859 -9.292 1.00 0.00 N ATOM 127 CA VAL A 9 -1.530 -12.566 -8.946 1.00 0.00 C ATOM 128 C VAL A 9 -2.715 -11.900 -9.649 1.00 0.00 C ATOM 129 O VAL A 9 -3.736 -12.541 -9.894 1.00 0.00 O ATOM 130 CB VAL A 9 -1.690 -12.621 -7.426 1.00 0.00 C ATOM 131 CG1 VAL A 9 -0.624 -13.518 -6.795 1.00 0.00 C ATOM 132 CG2 VAL A 9 -1.654 -11.216 -6.820 1.00 0.00 C ATOM 0 H VAL A 9 0.018 -11.199 -8.586 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.485 -13.599 -9.292 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.665 -13.055 -7.207 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.760 -13.540 -5.714 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.717 -14.529 -7.193 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.366 -13.126 -7.028 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.770 -11.283 -5.738 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.700 -10.743 -7.054 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.466 -10.620 -7.235 1.00 0.00 H new ATOM 142 N GLY A 10 -2.540 -10.622 -9.952 1.00 0.00 N ATOM 143 CA GLY A 10 -3.583 -9.862 -10.620 1.00 0.00 C ATOM 144 C GLY A 10 -4.147 -10.636 -11.813 1.00 0.00 C ATOM 145 O GLY A 10 -5.359 -10.809 -11.929 1.00 0.00 O ATOM 0 H GLY A 10 -1.692 -10.094 -9.747 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.384 -9.639 -9.915 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.182 -8.907 -10.959 1.00 0.00 H new ATOM 149 N LEU A 11 -3.240 -11.082 -12.670 1.00 0.00 N ATOM 150 CA LEU A 11 -3.632 -11.835 -13.850 1.00 0.00 C ATOM 151 C LEU A 11 -4.272 -13.155 -13.418 1.00 0.00 C ATOM 152 O LEU A 11 -5.343 -13.518 -13.904 1.00 0.00 O ATOM 153 CB LEU A 11 -2.441 -12.008 -14.795 1.00 0.00 C ATOM 154 CG LEU A 11 -1.216 -12.711 -14.207 1.00 0.00 C ATOM 155 CD1 LEU A 11 -1.447 -14.220 -14.101 1.00 0.00 C ATOM 156 CD2 LEU A 11 0.044 -12.380 -15.009 1.00 0.00 C ATOM 0 H LEU A 11 -2.235 -10.937 -12.571 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.384 -11.288 -14.419 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.774 -12.570 -15.668 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.136 -11.023 -15.147 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.062 -12.337 -13.195 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.561 -14.695 -13.680 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.303 -14.412 -13.455 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.641 -14.629 -15.093 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.900 -12.892 -14.570 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.085 -12.708 -16.041 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.216 -11.304 -14.989 1.00 0.00 H new ATOM 168 N MET A 12 -3.590 -13.838 -12.511 1.00 0.00 N ATOM 169 CA MET A 12 -4.079 -15.111 -12.008 1.00 0.00 C ATOM 170 C MET A 12 -4.863 -14.922 -10.708 1.00 0.00 C ATOM 171 O MET A 12 -5.316 -15.894 -10.105 1.00 0.00 O ATOM 172 CB MET A 12 -2.897 -16.050 -11.760 1.00 0.00 C ATOM 173 CG MET A 12 -1.961 -15.483 -10.690 1.00 0.00 C ATOM 174 SD MET A 12 -0.749 -16.708 -10.228 1.00 0.00 S ATOM 175 CE MET A 12 0.518 -16.363 -11.437 1.00 0.00 C ATOM 0 H MET A 12 -2.702 -13.534 -12.111 1.00 0.00 H new ATOM 0 HA MET A 12 -4.747 -15.543 -12.753 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.264 -17.027 -11.446 1.00 0.00 H new ATOM 0 HB3 MET A 12 -2.346 -16.199 -12.688 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.462 -14.590 -11.067 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.536 -15.181 -9.815 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.378 -17.008 -11.257 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.127 -16.550 -12.437 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.824 -15.320 -11.356 1.00 0.00 H new TER 185 MET A 12